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A Bowl-Shaped ortho-Semiquinone Radical Anion: Quantitative Evaluation of the Dynamic Behavior of Structural and Electronic Features

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  • This work was partially supported by a Grant-in-Aid for Scientific Research on Innovative Areas (No. 20110006) from the Ministry of Education, Culture, Sports, Science and Technology (Japan), the Global COE Program “Global Education and Research Center for Bio-Environmental Chemistry” of Osaka University, and CREST-JST (Japan). A.U. is a recipient of a Japan Society for the Promotion of Science (JSPS) research fellowship.

Abstract

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Dish it up: The first bowl-shaped o-semiquinone radical with a sodium cation (see picture) has been synthesized, and its 3D spin- and charge-delocalized nature and redox properties have been evaluated. The concave–convex dynamic behavior of the ion pair was also investigated in a quantitative manner using ESR and ENDOR/TRIPLE measurements and sophisticated DFT calculations.

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